Search is not available for this dataset
ligand_id
stringlengths 12
15
⌀ | raw_mol
unknown | xtb_local_min_mol
unknown | xtb_local_min_energy
float64 -1,858,015.73
-244,584.43
⌀ | crest_global_min_mol
unknown | crest_global_min_energy
float64 -1,858,014.42
-244,584.7
⌀ | SMILES
stringlengths 37
352
⌀ |
---|---|---|---|---|---|---|
1Q8_4K93_B_401 | "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" | "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" | -323,698.285901 | "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" | -323,698.467242 | [H]OC([H])([H])N([H])C(=O)c1c([H])c([H])c([H])c([H])c1[H] |
1Q9_4KAJ_A_301 | "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" | "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" | -512,682.247553 | "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" | -512,686.788741 | [H]c1c(C([H])([H])[H])c([H])c(C([H])([H])N([H])c2nnnn2[H])c(OC([H])([H])C([H])([H])[H])c1C([H])([H])[H] |
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2GA_2YE7_A_1224 | "776t3gAAAAAQAAAAAgAAAAAAAAAZAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAABAACAAAAAAGAAgAAAAAEAAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAABAACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAsXNgEAAAEAAAABAAAAABnJdv1BgZVHQW8SskEGgf9BGy89QcP1vEFEi/hBtvM7QUoMxUHwp/xBK4cyQajGzEEEVgNCarwsQaRwykEhMAdCzcwgQSPb0UF/agRCc2gzQQIrwEEKVwpCWDkwQVTjuEFOYg5C6SZDQcdLv0H4UwxCtMhaQVYOxEHXoxNCoBpBQScxwUGuxxVCEoNQQUjhxUH6fhJCnMRgQdNNyEEjWxRCTmJ4QRfZzkHDdRtCiUF4QcHKz0HNTAJCxSBGQbgerUG0yPZBgZU/Qd0krkFEi/tBsHJYQRsvs0HdJPFBiUFCQZZDxEHu/ApCukkeQY/CzUEj2wdCWDkqQW8S2UHPdwVCQmARQSUG1EHNzBxCQmCDQf7U00GDwBxCuklqQfhT1EEbLx1C46V3QcHKx0EW" | "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" | -1,082,438.105557 | "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" | -1,082,437.90463 | [H]n1nc(C([H])([H])[H])c(Sc2nnc(SC([H])([H])[H])s2)c1C([H])([H])[H] |
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